Structure of PDB 6wk2 Chain A Binding Site BS02

Receptor Information
>6wk2 Chain A (length=483) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSPKEILNLTSELLQKCSSPAPGPGKEWEEYVQIRTLVEKIRKKQKGLSV
TFDGKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEEL
FLWVPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPN
SFWQPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAY
FYKVIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQVQIPTEDGSRVTLA
LIPLWDMCNHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNA
EFVIHSGFFFDNNSHDRVKIKLGVSKSDRLYAMKAEVLARAGIPTSSVFA
LHFTEPPISAQLLAFLRVFCMTEEELKEHLLGDSAIDRIFTLGNSEFPVS
WDNEVKLWTFLEDRASLLLKTYKTTIEEDKSVLKNHDLSVRAKMAIKLRL
GEKEILEKAVKSAAVNREYYRQQMEEKAPLPKY
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain6wk2 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6wk2 Characterization of SETD3 methyltransferase-mediated protein methionine methylation.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		R74 E103 F105 T252 R253 D274 M275 N277 H278 Y312 S324 F326
Binding residue
(residue number reindexed from 1)		R56 E85 F87 T234 R235 D256 M257 N259 H260 Y294 S306 F308
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.85: protein-histidine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0003713 transcription coactivator activity
GO:0003779 actin binding
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0008170 N-methyltransferase activity
GO:0008276 protein methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0016279 protein-lysine N-methyltransferase activity
GO:0018064 protein-L-histidine N-tele-methyltransferase activity
GO:0042800 histone H3K4 methyltransferase activity
GO:0046975 histone H3K36 methyltransferase activity
GO:0061629 RNA polymerase II-specific DNA-binding transcription factor binding
Biological Process
GO:0006338 chromatin remodeling
GO:0018021 peptidyl-histidine methylation
GO:0018023 peptidyl-lysine trimethylation
GO:0030047 actin modification
GO:0032259 methylation
GO:0045893 positive regulation of DNA-templated transcription
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0051149 positive regulation of muscle cell differentiation
GO:0070472 regulation of uterine smooth muscle contraction
Cellular Component
GO:0000785 chromatin
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6wk2, PDBe:6wk2, PDBj:6wk2
PDBsum6wk2
PubMed32503840
UniProtQ86TU7|SETD3_HUMAN Actin-histidine N-methyltransferase (Gene Name=SETD3)

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